Information card for entry 2022579

Structure parameters

• Chemical name: 3,3'-{[(1<i>E</i>,2<i>E</i>)-Ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)
• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: C(=O)(c1ccc(c(c1)/N=C/C=N/c1c(ccc(C(=O)OC)c1)C)C)OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of dimethyl 3,3′-{[(1E,2E)-ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)
• Authors of publication: Yeşilbağ, Semanur; Çınar, Emine Berrin; Dege, Necmi; Ağar, Erbil; Saif, Eiad
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 4.6003 ± 0.0005 Å
• b: 6.2969 ± 0.0005 Å
• c: 30.726 ± 0.004 Å
• α: 90°
• β: 90.886 ± 0.009°
• γ: 90°
• Cell volume: 889.95 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes